01087nas a2200193 4500008004100000245008900041210006900130260000800199300001400207490000700221520042400228100002600652700002200678700002100700700001900721700002000740700002100760856011200781 2021 eng d00aSeparation of a diastereomeric diol pair using the mechanical properties of crystals0 aSeparation of a diastereomeric diol pair using the mechanical pr cOCT a7056-70600 v233 aWe report the separation of a (2S,3R/S)-3-ethyl-1-phenylhex-5-ene-2,3-diol (ephd) diastereomeric pair with visually indistinguishable acicular morphologies based on their mechanical responses, which is found to be more efficient than conventional separation methods. Furthermore, the molecular crystals of (2S,3R)-ephd show elastic deformation, while (2S,3S)-ephd fractures in a brittle manner under similar conditions.1 aGamidi, Rama, Krishna1 aDandawate, Monica1 aChoudhury, Rahul1 aTothadi, Srinu1 aNangia, Ashwini1 aReddy, Srinivasa uhttps://library.ncl.res.in/content/separation-diastereomeric-diol-pair-using-mechanical-properties-crystals02245nas a2200229 4500008004100000022001400041245016700055210006900222260000900291490000900300520141200309653001001721653002401731653001501755653000801770653001701778100002501795700002601820700002001846700001801866856013101884 2024 eng d a0022-286000aSynthesis, crystal growth, physicochemical study of 1,3-dihexyl-2-me-thyl-1H-benzo[d]imidazol-3-ium bromide and in silico nonlinear optical property determination0 aSynthesis crystal growth physicochemical study of 13dihexyl2meth cJUL 0 v13073 a

This study encompasses the synthesis and characterization of 1,3-dihexyl-2-methyl-1H-benzo[d]imidazol-3-ium bromide (DHBIB) using techniques such as NMR, IR, and HRMS. The study also explores the influence of different solvents, specifically water and acetonitrile, on the growth of single crystals. An intriguing observation is the transformation of crystal packing from orthorhombic to monoclinic when solvent conditions change, illustrating the pivotal role of the cation in controlling the crystal structure of DHBIB salts. The analysis of its electronic properties reveal a deep -lying LUMO (-3.73 eV), suggesting DHBIB's electron -accepting characteristics. Furthermore, the study records absorption maxima ( lambda max ) at 279 nm and 282 nm in various solvents, demonstrating that DHBIB lacks absorption in the visible range (400-800 nm), making it promising for non-linear optical (NLO) applications. Analysis of the natural bond orbital (NBO) stabilization energies 50.87, 42.12, and 45.33 kcal/mol along pi(C3-C4) -> pi*(C6-C8), pi(C3-C4) -> pi*(C10-C12), and pi (C10-C12) -> pi*(C6-C8) reveal a preference for intramolecular charge transfer in DHBIB. Enhanced first and second -order hyperpolarizabilities ( beta ; 13.47x10 -30 esu, gamma ; 75.36x10 - 36 esu) compared to benzimidazole and benzimidazolium salicylate salt further supports its potential for NLO applications.

10aDHBIB10aHyperpolarizability10aMonoclinic10aNBO10aOrthorhombic1 aSiddiqui, Zahir, Ali1 aGamidi, Rama, Krishna1 aSekar, Nagaiyan1 aMore, Sandeep uhttps://library.ncl.res.in/content/synthesis-crystal-growth-physicochemical-study-13-dihexyl-2-me-thyl-1h-benzodimidazol-3-ium02051nas a2200157 4500008004100000245016900041210006900210260000800279490000700287520137700294100002601671700002101697700002601718700002301744856012601767 2024 eng d00a Synthesis of quinazolinone based spirocyclopropanes via [3?+?2] cycloaddition reaction: in silico anti-tubercular molecular docking studies and ADME prediction0 aSynthesis of quinazolinone based spirocyclopropanes via 32 cyclo cSEP0 v443 a

A highly efficient cascade annulation approach is developed for the synthesis of novel quinazolinone-based spirocyclopropanes via three-component [3ā€‰+ā€‰2] cycloaddition reaction with aldehydes, tosylhydrazide and quinazolinyl chalcones. The reaction features the formation of two Cā€“C bonds and three stereogenic centers. A variety of highly functionalized spirocyclopropyl quinazolinones were obtained in good yields under mild reaction conditions. Furthermore, in silico anti-tubercular (anti-TB) molecular docking studies were performed for the generated compounds against three Mycobacterium tuberculosis proteins with PDBID: 1DF7, 1P44 and 4TZK. ADME prediction were evaluated for the drug like properties of the synthesized compounds.

1 aAllaka, Bhargava, Sai1 aKanchrana, Madhu1 aGamidi, Rama, Krishna1 aBasavoju, Srinivas uhttps://library.ncl.res.in/content/synthesis-quinazolinone-based-spirocyclopropanes-32-cycloaddition-reaction-silico-anti01906nas a2200277 4500008004100000022001400041245017200055210006900227260000800296490000700304520082900311653003601140653004501176653002501221653002001246653005401266100003001320700001701350700002801367700002301395700002901418700002601447700001801473700002101491856011601512 2025 eng d a1434-193X00aSequential nitro-michael addition and reductive cyclization cascade reaction for diastereoselective synthesis of multifunctionalized 3,3ā€²-pyrrolidinyl-spirooxindoles0 aSequential nitromichael addition and reductive cyclization casca cFEB0 v283 a

In this investigation, we elucidated, one-pot two stage efficient synthesis of multifuctionalized spiro[oxindole -3,3 `-pyrrolidine]. The methodology proceeds via organocatalyzed nitro-Michael addition reaction between indolylidenecyanoesters and nitroalkanes to formed nitro-Michael adduct which transformed into multifunctionalized 3,3 `-pyrrolidinyl-spirooxindoles by metal catalyzed reductive cyclization cascade. DFT investigations were conducted to elucidate the mechanism underlying the preferential reduction of the nitro group, with subsequent attack on the nitrile and ester groups remain inert throughout the reaction process. The approach is operationally simple, easily scalable, exhibits compatibility with readily accessible starting material and catalysts, thereby emphasizing cost-effectiveness.

10a3 `-pyrrolidinyl spirooxindoles10aDFT study for regioselective cyclization10aDiastereoselective 310aorganocatalysis10aPd/C catalysed partial reductive spirocyclization1 aNichinde, Chandrakant, B.1 aBhati, Meema1 aGirase, Amardipsing, S.1 aPatil, Baliram, R.1 aChaudhari, Suryakant, S.1 aGamidi, Rama, Krishna1 aJoshi, Kavita1 aKinage, Anil, K. uhttps://library.ncl.res.in/content/sequential-nitro-michael-addition-and-reductive-cyclization-cascade-reaction